Molecule card · MolClass #5266
39013-93-9
39013-93-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 5266
- InChIKey
- ACFXRTVRTJDJSS-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CCCNc3c4ccccc4(nc2c3(ccc1cccnc12)))CCCl
- Standard InChI
- InChI=1S/C23H25ClN4/c1-2-28(16-12-24)15-6-14-26-22-18-8-3-4-9-20(18)27-23-19(22)11-10-17-7-5-13-25-21(17)23/h3-5,7-11,13H,2,6,12,14-16H2,1H3,(H,26,27)
- Stored Murcko scaffold
- n1cccc2ccc3cc4ccccc4nc3c12
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 38915-58-1#4444
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.925 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.628
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 39013-93-9
Ames Categorization
Dataset #6 · 39013-93-9